Structure of PDB 6ukz Chain A Binding Site BS01

Receptor Information
>6ukz Chain A (length=173) Species: 9606,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVAHGLAWSYYIGYLRLILPELQARIRTYNQHYGAVSQRLYILLPLDCGV
PDNLSMADPNIRFLDKLPQQTADRAGIKDRVYSNSIYELLENGQRAGTCV
LEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCQTLEDILADAPESQNN
CRLIAYQEPFSLSQEVLRHLRQE
Ligand information
Ligand IDQBG
InChIInChI=1S/C28H25FO10S2/c1-36-18-12-21-14(10-23(40-21)16(30)3-5-25(32)33)9-19(18)38-7-8-39-28-20(37-2)13-22-15(27(28)29)11-24(41-22)17(31)4-6-26(34)35/h9-13H,3-8H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyTYWKGFXEWNXHOE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OCCOc3c(cc4c(c3F)cc(s4)C(=O)CCC(=O)O)OC)cc(s2)C(=O)CCC(=O)O
CACTVS 3.385COc1cc2sc(cc2cc1OCCOc3c(F)c4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
ACDLabs 12.01OC(=O)CCC(=O)c1sc2c(c1)cc(c(c2)OC)OCCOc4c(F)c3cc(C(=O)CCC(=O)O)sc3cc4OC
FormulaC28 H25 F O10 S2
Name4-[5-(2-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}ethoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6ukz Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ukz An orally available non-nucleotide STING agonist with antitumor activity.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		S162 G166 Y167 R238 T263
Binding residue
(residue number reindexed from 1)		S9 G13 Y14 R80 T105
Annotation score1
Binding affinityMOAD: ic50=4nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0031386 protein tag activity
GO:0042802 identical protein binding
GO:0044389 ubiquitin-like protein ligase binding
Biological Process
GO:0002218 activation of innate immune response
GO:0016925 protein sumoylation
GO:0032481 positive regulation of type I interferon production
Cellular Component
GO:0000794 condensed nuclear chromosome
GO:0005634 nucleus
GO:0005940 septin ring

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ukz, PDBe:6ukz, PDBj:6ukz
PDBsum6ukz
PubMed32820094
UniProtQ12306|SMT3_YEAST Ubiquitin-like protein SMT3 (Gene Name=SMT3);
Q86WV6|STING_HUMAN Stimulator of interferon genes protein (Gene Name=STING1)

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